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ENAMINE-ZINC06530329

 MMsINC code: MMs01667717
Type: Ionized
Formula: C26H32NO2S+
SMILES:   S(C)c1ccc(cc1)C[NH+](CC(O)COC(c1ccc(cc1)C)c1ccccc1)C
InChI:   InChI=1/C26H31NO2S/c1-20-9-13-23(14-10-20)26(22-7-5-4-6-8-22)29-19-24(28)18-27(2)17-21-11-15-25(30-3)16-12-21/h4-16,24,26,28H,17-19H2,1-3H3/p+1/t24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -6.20316  SlogP: 4.26062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773058  Sterimol/B1: 2.31797  Sterimol/B2: 4.56014  Sterimol/B3: 5.23585
  Sterimol/B4: 10.4332  Sterimol/L: 19.4506 
 
 Surface and Volume Properties
  Accessible surface: 778.663  Positive charged surface: 495.947  Negative charged surface: 282.716  Volume: 444.25
  Hydrophobic surface: 685.96  Hydrophilic surface: 92.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01667716
ENAMINE-ZINC06530329